Modern Quantum Chemistry

Modern Quantum Chemistry
Author: Attila Szabo
Publisher: Courier Corporation
Total Pages: 484
Release: 2012-06-08
Genre: Science
ISBN: 0486134598

This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.

Reviews of Modern Quantum Chemistry

Reviews of Modern Quantum Chemistry
Author: Kali Das Sen
Publisher: World Scientific
Total Pages: 1882
Release: 2002
Genre: Science
ISBN: 9812775706

This important book collects together stateOCoofOCotheOCoart reviews of diverse topics covering almost all the major areas of modern quantum chemistry. The current focus in the discipline of chemistry OCo synthesis, structure, reactivity and dynamics OCo is mainly on control . A variety of essential computational tools at the disposal of chemists have emerged from recent studies in quantum chemistry. The acceptance and application of these tools in the interfacial disciplines of the life and physical sciences continue to grow. The new era of modern quantum chemistry throws up promising potentialities for further research. Reviews of Modern Quantum Chemistry is a joint endeavor, in which renowned scientists from leading universities and research laboratories spanning 22 countries present 59 inOCodepth reviews. Along with a personal introduction written by Professor Walter Kohn, Nobel laureate (Chemistry, 1998), the articles celebrate the scientific contributions of Professor Robert G Parr on the occasion of his 80th birthday. List of Contributors: W Kohn, M Levy, R Pariser, B R Judd, E Lo, B N Plakhutin, A Savin, P Politzer, P Lane, J S Murray, A J Thakkar, S R Gadre, R F Nalewajski, K Jug, M Randic, G Del Re, U Kaldor, E Eliav, A Landau, M Ehara, M Ishida, K Toyota, H Nakatsuji, G Maroulis, A M Mebel, S Mahapatra, R CarbOCoDorca, u Nagy, I A Howard, N H March, SOCoB Liu, R G Pearson, N Watanabe, S TenOCono, S Iwata, Y Udagawa, E Valderrama, X Fradera, I Silanes, J M Ugalde, R J Boyd, E V Ludea, V V Karasiev, L Massa, T Tsuneda, K Hirao, J-M Tao, J P Perdew, O V Gritsenko, M Grning, E J Baerends, F Aparicio, J Garza, A Cedillo, M Galvin, R Vargas, E Engel, A HAck, R N Schmid, R M Dreizler, J Poater, M Sola, M Duran, J Robles, X Fradera, P K Chattaraj, A Poddar, B Maiti, A Cedillo, S Guti(r)rrezOCoOliva, P Jaque, A ToroOCoLabb(r), H Chermette, P Boulet, S Portmann, P Fuentealba, R Contreras, P Geerlings, F De Proft, R Balawender, D P Chong, A Vela, G Merino, F Kootstra, P L de Boeij, R van Leeuwen, J G Snijders, N T Maitra, K Burke, H Appel, E K U Gross, M K Harbola, H F Hameka, C A Daul, I Ciofini, A Bencini, S K Ghosh, A Tachibana, J M CabreraOCoTrujillo, F Tenorio, O Mayorga, M Cases, V Kumar, Y Kawazoe, A M KAster, P Calaminici, Z Gmez, U Reveles, J A Alonso, L M Molina, M J Lpez, F Dugue, A Maanes, C A Fahlstrom, J A Nichols, D A Dixon, P A Derosa, A G Zacarias, J M Seminario, D G Kanhere, A Vichare, S A Blundell, ZOCoY Lu, HOCoY Liu, M Elstner, WOCoT Yang, J Muoz, X Fradera, M Orozco, F J Luque, P Tarakeshwar, H M Lee, K S Kim, M Valiev, E J Bylaska, A Gramada, J H Weare, J Brickmann, M Keil, T E Exner, M Hoffmann & J Rychlewski. Contents: Volume I: Applications of the Automorphisms of SO(8) to the Atomic f Shell (B R Judd & E Lo); Probability Distributions and Valence Shells in Atoms (A Savin); Information Theoretical Approaches to Quantum Chemistry (S R Gadre); Quantum Chemical Justification for Clar''s Valence Structures (M Randic); Functional Expansion Approach in Density Functional Theory (S-B Liu); Normconserving Pseudopotentials for the Exact Exchange Functional (E Engel et al.); Volume II: Chemical Reactivity and Dynamics within a Density-based Quantum Mechanical Framework (P K Chattaraj et al.); Fukui Functions and Local Softness (H Chermette et al.); The Nuclear Fukui Function (P Geerlings et al.); Causality in Time-Dependent Density-Functional Theory (M K Harbola); Theoretical Studies of Molecular Magnetism (H F Hameka); Melting in Finite-Sized Systems (D G Kanhere et al.); Density Functional Theory (DFT) and Drug Design (M Hoffmann & J Rychlewski); and other papers. Readership: Researchers and academics in computational, physical, fullerene, industrial, polymer, solid state and theoretical/quantum chemistry; nanoscience, superconductivity & magnetic materials, surface science; atomic, computational and condensed matter physics; and thermodynamics."

Problems and Solutions in Quantum Chemistry and Physics

Problems and Solutions in Quantum Chemistry and Physics
Author: Charles S. Johnson
Publisher: Courier Corporation
Total Pages: 750
Release: 2013-01-18
Genre: Science
ISBN: 0486151530

Unusually varied problems, with detailed solutions, cover quantum mechanics, wave mechanics, angular momentum, molecular spectroscopy, scattering theory, more. 280 problems, plus 139 supplementary exercises.

A Textbook on Modern Quantum Mechanics

A Textbook on Modern Quantum Mechanics
Author: A C Sharma
Publisher: CRC Press
Total Pages: 447
Release: 2021-07-29
Genre: Science
ISBN: 100042135X

Over the course of the past two to three decades, new tools of presentation and mathematical treatment have emerged and the subject matter of quantum mechanics has gone through significant changes. A Textbook on Modern Quantum Mechanics presents the selected elementary, intermediate, and advance topics with rejuvenated approach to the subject matter. Newly merged topics from contemporary physics and chemistry are included in the text as well as solved examples. The book covers: (i) fundamental discoveries that are the foundation of modern quantum mechanics; (ii) solution of Schrödinger’s wave equation for 1D problems and their importance; (iii) matrix and vector formulation of quantum mechanics; (iv) transformations, symmetries, and conservation laws; (v) angular and spin momenta; (vi) solution of Schrödinger equation for central potentials; (vii) time-independent perturbation theory, variational method and WKB approximation; (viii) quantum theory of scattering; (xi) many-particle systems and their quantum mechanical treatments; (x) time-dependent perturbations and the interaction of fields with matter; (xi) relativistic quantum mechanics; and (xii) quantization of fields and the second quantization. Key Features: It provides everything a student needs to know for succeeding at all levels of the undergraduate and graduate studies. It covers most of the topics that are taught under (a) elementary, (b) intermediate, and (c) advance courses of quantum mechanics at universities and colleges. It has detailed and elegant mathematical treatment with contemporary style of interpretation and presentation in simple English. Solved examples and unsolved exercises that are part of each chapter to consolidate the readers' understanding of fundamental concepts. The subject matter of the book is well tested on the students taught by the author over a period of 30 years. This is a valuable textbook for students pursuing Bachelor of Science, Master of Science, and Doctor of Philosophy (PhD) degrees in the subjects of Physics, Chemistry, and materials science in India, South Asian countries, the United States, and Europe.

Introduction to Quantum Mechanics with Applications to Chemistry

Introduction to Quantum Mechanics with Applications to Chemistry
Author: Linus Pauling
Publisher: Courier Corporation
Total Pages: 500
Release: 2012-06-08
Genre: Science
ISBN: 0486134938

Classic undergraduate text explores wave functions for the hydrogen atom, perturbation theory, the Pauli exclusion principle, and the structure of simple and complex molecules. Numerous tables and figures.

Handbook of Computational Quantum Chemistry

Handbook of Computational Quantum Chemistry
Author: David B. Cook
Publisher: Courier Corporation
Total Pages: 852
Release: 2005-08-02
Genre: Science
ISBN: 0486443078

This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.

Modern Quantum Mechanics

Modern Quantum Mechanics
Author: J. J. Sakurai
Publisher: Cambridge University Press
Total Pages: 571
Release: 2020-09-17
Genre: Science
ISBN: 1108473229

A comprehensive and engaging textbook, providing a graduate-level, non-historical, modern introduction of quantum mechanical concepts.

Molecular Electronic-Structure Theory

Molecular Electronic-Structure Theory
Author: Trygve Helgaker
Publisher: John Wiley & Sons
Total Pages: 949
Release: 2014-08-11
Genre: Science
ISBN: 1119019559

Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.

Mathematics for Quantum Chemistry

Mathematics for Quantum Chemistry
Author: Jay Martin Anderson
Publisher: Courier Corporation
Total Pages: 177
Release: 2012-12-13
Genre: Science
ISBN: 0486151484

Introduction to problems of molecular structure and motion covers calculus of orthogonal functions, algebra of vector spaces, and Lagrangian and Hamiltonian formulation of classical mechanics. Answers to problems. 1966 edition.

Fundamentals of Quantum Chemistry

Fundamentals of Quantum Chemistry
Author: Michael P. Mueller
Publisher: Springer Science & Business Media
Total Pages: 277
Release: 2007-05-08
Genre: Science
ISBN: 0306475669

As quantum theory enters its second century, it is fitting to examine just how far it has come as a tool for the chemist. Beginning with Max Planck’s agonizing conclusion in 1900 that linked energy emission in discreet bundles to the resultant black-body radiation curve, a body of knowledge has developed with profound consequences in our ability to understand nature. In the early years, quantum theory was the providence of physicists and certain breeds of physical chemists. While physicists honed and refined the theory and studied atoms and their component systems, physical chemists began the foray into the study of larger, molecular systems. Quantum theory predictions of these systems were first verified through experimental spectroscopic studies in the electromagnetic spectrum (microwave, infrared and ultraviolet/visible), and, later, by nuclear magnetic resonance (NMR) spectroscopy. Over two generations these studies were hampered by two major drawbacks: lack of resolution of spectroscopic data, and the complexity of calculations. This powerful theory that promised understanding of the fundamental nature of molecules faced formidable challenges. The following example may put things in perspective for today’s chemistry faculty, college seniors or graduate students: As little as 40 years ago, force field calculations on a molecule as simple as ketene was a four to five year dissertation project.